LAMMPS 29Oct2020-foss-2020b-kokkos

There is a newer version of LAMMPS

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

Accessing LAMMPS 29Oct2020-foss-2020b-kokkos

To load the module for LAMMPS 29Oct2020-foss-2020b-kokkos please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load LAMMPS/29Oct2020-foss-2020b-kokkos

There is a GPU enabled version of this module: LAMMPS 29Oct2020-fosscuda-2020b-kokkos

BEAR Apps Version

2020b

Architectures

EL8-cascadelake — EL8-haswell

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

LAMMPS Packages

This version of LAMMPS was built with the following:

  • General packages: ASPHERE, BODY, CLASS2, COLLOID, COMPRESS, CORESHELL, DIPOLE, GRANULAR, KIM, KOKKOS, KSPACE, MANYBODY, MC, MESSAGE, MISC, MOLECULE, MPIIO, PERI, POEMS, PYTHON, QEQ, REPLICA, RIGID, SHOCK, SNAP, SPIN, SRD, and VORONOI
  • User packages: ATC, BOCS, CGDNA, CGSDK, COLVARS, DIFFRACTION, DPD, DRUDE, EFF, FEP, H5MD, LB, MANIFOLD, MEAMC, MESODPD, MESONT, MGPT, MISC, MOFFF, MOLFILE, NETCDF, PHONON, PLUMED, PTM, QTB, REAXC, SDPD, SMD, SMTBQ, SPH, TALLY, UEF, and VTK
  • The version built for Intel CPUs includes these additional user packages: INTEL, SCAFACOS, and YAFF

More Information

For more information visit the LAMMPS website.

Dependencies

This version of LAMMPS has a direct dependency on: cURL/7.72.0-GCCcore-10.2.0 Eigen/3.3.9-GCCcore-10.2.0 FFmpeg/4.3.1-GCCcore-10.2.0 foss/2020b GSL/2.6-GCC-10.2.0 gzip/1.10-GCCcore-10.2.0 HDF5/1.10.7-gompi-2020b kim-api/2.2.1-GCCcore-10.2.0 libjpeg-turbo/2.0.5-GCCcore-10.2.0 libpng/1.6.37-GCCcore-10.2.0 libxml2/2.9.10-GCCcore-10.2.0 netCDF/4.7.4-gompi-2020b PCRE/8.44-GCCcore-10.2.0 PLUMED/2.6.2-foss-2020b Python/3.8.6-GCCcore-10.2.0 ScaFaCoS/1.0.1-foss-2020b tbb/2020.3-GCCcore-10.2.0 Voro++/0.4.6-GCCcore-10.2.0 VTK/9.0.1-foss-2020b yaff/1.6.0-foss-2020b zlib/1.2.11-GCCcore-10.2.0

Other Versions

These versions of LAMMPS are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 15th June 2021